6,9-dihydro(4,5-13C2,7-15N)-3H-purin-6-one

• ChemBase编号: 171483
• 分子式: C5H4N4O
• 平均质量: 139.09017857
• 单一同位素质量: 139.04225534
• SMILES: n1c[nH][13c]2[13c](c1=O)[15n]c[nH]2
• Canonical SMILES: O=c1nc[nH][13c]2[13c]1[15n]c[nH]2
• InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/i3+1,4+1,6+1
• InChIKey: FDGQSTZJBFJUBT-JYLXJXPXSA-N

名称和登记号

名称

• IUPAC标准名: 6,9-dihydro(4,5-^1^3C₂,7-^1^5N)-3H-purin-6-one
• IUPAC传统名: 3,9-dihydro(4,5-^1^3C₂,7-^1^5N)purin-6-one
• 别名: 1,9-Dihydro-6H-purin-6-one-13C2,15N; 3H-Purin-6-ol-13C2,15N; 6-Hydroxy-1H-purine-13C2,15N; 6-Hydroxypurine-13C2,15N; 6-Oxopurine-13C2,15N; Hypoxanthine enol-13C2,15N; NSC 129419-13C2,15N; NSC 14665-13C2,15N; Purin-6-ol-13C2,15N; Sarcine-13C2,15N; Sarkin-13C2,15N; Sarkine-13C2,15N; Hypoxanthine-13C2,15N

登记号

• PubChem SID: 164227393
• PubChem CID: 71749434

理论计算性质

• Acid pKa: 6.9879694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41921028
• LogD (pH = 7.4): -0.9055406
• Log P: -0.4009761
• 摩尔折射率: 34.3021 cm^3
• 极化性: 12.117921 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Aqueous Sodium Hydroxide; DMSO
• 外观: Yellow Solid
• 熔点: >300°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H998504

A labelled analog of a naturally occurring purine derivative.

参考文献

• Wetmore, D., et al.: J. Biol. Chem., 285, 30516 (2010)
• Jung, Y., et al.: J. Agric. Food Chem., 58, 10458 (2010)
• Cao, H., et al.: J. Biol. Chem., 285, 28044 (2010)